This page contains links to pseudopotentials which were obtained from Abinit's FHI-LDA pseudo database. We provide the input file used to generate the pseudopotentials (with the Atom program in the Siesta distribution), and the psf file that can be used directly by Siesta.
The Siesta team would like to thank the Abinit team for sharing their pseudopotentials with the community.
Use at your own risk. Neither the Siesta nor Abinit teams are responsible for the suitability of any pseudo for your particular problem. The Siesta team does not test the pseudos. Before their usage in real world challenges pseudopotentials and basis sets should be tested in very well-known situations.
| Group | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
| Period | |||||||||||||||||||
| 1 | 1 H |
2 He |
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| 2 | 3 Li |
4 Be |
5 B |
6 C |
7 N |
8 O |
9 F |
10 Ne |
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| 3 | 11 Na |
12 Mg |
13 Al |
14 Si |
15 P |
16 S |
17 Cl |
18 Ar |
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| 4 | 19 K |
20 Ca |
21 Sc |
22 Ti |
23 V |
24 Cr |
25 Mn |
26 Fe |
27 Co |
28 Ni |
29 Cu |
30 Zn |
31 Ga |
32 Ge |
33 As |
34 Se |
35 Br |
36 Kr |
|
| 5 | 37 Rb |
38 Sr |
39 Y |
40 Zr |
41 Nb |
42 Mo |
43 Tc |
44 Ru |
45 Rh |
46 Pd |
47 Ag |
48 Cd |
49 In |
50 Sn |
51 Sb |
52 Te |
53 I |
54 Xe |
|
| 6 | 55 Cs |
56 Ba |
57-70 * |
71 Lu |
72 Hf |
73 Ta |
74 W |
75 Re |
76 Os |
77 Ir |
78 Pt |
79 Au |
80 Hg |
81 Tl |
82 Pb |
83 Bi |
84 Po |
85 At |
86 Rn |
| 7 | 87 Fr |
88 Ra |
89-102 ** |
103 Lr |
104 Rf |
105 Db |
106 Sg |
107 Bh |
108 Hs |
109 Mt |
110 Uun |
111 Uuu |
112 Uub |
113 UUt |
114 Uuq |
115 Uup |
116 Uuh |
117 Uus |
118 Uuo |
| Lanthanides | 57 La |
58 Ce |
59 Pr |
60 Nd |
61 Pm |
62 Sm |
63 Eu |
64 Gd |
65 Tb |
66 Dy |
67 Ho |
68 Er |
69 Tm |
70 Yb |
|||||
| Actinides | 89 Ac |
90 Th |
91 Pa |
92 U |
93 Np |
94 Pu |
95 Am |
96 Cm |
97 Bk |
98 Cf |
99 Es |
100 Fm |
101 Md |
102 No |
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Legend:
| Ghost states due to different definition of local pseudopotential. SIESTA can't use ABINIT's pseudo. |
| SIESTA 2.0.1 internal subroutines can't handle this element (independent of the pseudo used!) |
| The cutoff radii of the KB projectors are very long, but SIESTA can use this pseudo. |
| The cutoff radius of the neutral atom potential is very long, but SIESTA can use this pseudo. |
| Pseudopotentials with and without core electrons promoted to the valence (semicore) available. SIESTA can use these pseudos. |
| No corresponding pseudo in ABINIT's database. |